Six-dimensional classical dynamics of H-2 dissociative adsorption on Pd(111)

Six-dimensional classical dynamics simulations are carried out to study the dissociative adsorption of Hz on a Pd(lll) surface. The 6D potential energ y surface (PES) used in the simulations is constructed by interpolation of ab initio results. The high accuracy of the PES construction is ascertained by comparison with a set of ab initio data which are not used in the inter polation. We obtain a non monotonic variation of the dissociative adsorptio n probability with normal incident energy as found experimentally. Our resu lts provide further support to the importance of dynamical steering. (C) 20 00 Elsevier Science B.V. All rights reserved.